(2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

C21H24N2O5 — CID 124696445

IUPAC(2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@H](CNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)C(=O)O)c1
InChIInChI=1S/C21H24N2O5/c1-14-4-2-5-15(8-14)9-16(21(26)27)11-22-20(25)17-10-19(24)23(12-17)13-18-6-3-7-28-18/h2-8,16-17H,9-13H2,1H3,(H,22,25)(H,26,27)/t16-,17+/m1/s1
InChIKeyMEJXTFVTYVGEFM-SJORKVTESA-N
MW384.43 g/mol
LogP2.00
Rot. Bonds8

About (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid

(2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 124696445) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID124696445
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@H](CNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)C(=O)O)c1
InChIInChI=1S/C21H24N2O5/c1-14-4-2-5-15(8-14)9-16(21(26)27)11-22-20(25)17-10-19(24)23(12-17)13-18-6-3-7-28-18/h2-8,16-17H,9-13H2,1H3,(H,22,25)(H,26,27)/t16-,17+/m1/s1
InChIKeyMEJXTFVTYVGEFM-SJORKVTESA-N
XLogP2.00
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 124695977
1-(furan-2-ylmethyl)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55957406
2-benzyl-3-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
CID 119233557
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
N-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 42909280
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
1-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-oxopyrrolidine-3-carboxamide
CID 78868466
(2R)-2-benzyl-3-[[(3S)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 125153798
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
N'-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232608
1-(furan-2-ylmethyl)-N-(2-hydroxy-2-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 111335248
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55336569

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 124696445) is (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@H](CNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is MEJXTFVTYVGEFM-SJORKVTESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-4-2-5-15(8-14)9-16(21(26)27)11-22-20(25)17-10-19(24)23(12-17)13-18-6-3-7-28-18/h2-8,16-17H,9-13H2,1H3,(H,22,25)(H,26,27)/t16-,17+/m1/s1.
What are the key properties of (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid?
(2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 384.43 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 124696445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).